4-Oxovaleric acid
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 4-Oxovaleric acid |
| CAS number | 123-76-2 |
| COE number | 23 |
| JECFA number | 606 |
| Flavouring type | substances |
| FL No. | 08.023 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11579 |
| IUPAC Name | 4-oxopentanoic acid |
| InChI | InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8) |
| InChI Key | JOOXCMJARBKPKM-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)CCC(=O)O |
| Molecular Formula | C5H8O3 |
| Wikipedia | levulinic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.116 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 106.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A C A S A g A A C C A A A A g A I A I C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A A Q A A E A A A A A A C L A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 54.4 |
| Monoisotopic Mass | 116.047 |
| Exact Mass | 116.047 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9511 |
| Human Intestinal Absorption | HIA+ | 0.9817 |
| Caco-2 Permeability | Caco2+ | 0.6130 |
| P-glycoprotein Substrate | Non-substrate | 0.6921 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9346 |
| Non-inhibitor | 0.9537 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9327 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8475 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7857 |
| CYP450 2D6 Substrate | Non-substrate | 0.8982 |
| CYP450 3A4 Substrate | Non-substrate | 0.7269 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6354 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9704 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9663 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9700 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9773 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9927 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9476 |
| Non-inhibitor | 0.9668 | |
| AMES Toxicity | Non AMES toxic | 0.9638 |
| Carcinogens | Non-carcinogens | 0.7210 |
| Fish Toxicity | High FHMT | 0.6373 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8529 |
| Honey Bee Toxicity | High HBT | 0.6627 |
| Biodegradation | Ready biodegradable | 0.9713 |
| Acute Oral Toxicity | III | 0.8335 |
| Carcinogenicity (Three-class) | Non-required | 0.7733 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1175 | LogS |
| Caco-2 Permeability | 0.8741 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7665 | LD50, mol/kg |
| Fish Toxicity | 2.0278 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7687 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Gamma-keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Gamma-keto acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Gamma-keto acid - Short-chain keto acid - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. |
From ClassyFire
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Catalyzes an early step in the biosynthesis of tetrapyrroles. Binds two molecules of 5-aminolevulinate per subunit, each at a distinct site, and catalyzes their condensation to form porphobilinogen.
- Gene Name:
- ALAD
- Uniprot ID:
- P13716
- Molecular Weight:
- 36294.485 Da
From T3DB